Paper Report for: Liu_2007_Sci.China.C.Life.Sci_50_726
Reference
Title: 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors Liu A, Guang H, Zhu L, Du G, Lee SM, Wang Y Ref: Sci China C Life Sciences, 50:726, 2007 : PubMed
Acetylcholinesterase (AChE) inhibitors are an important class of medicinal agents used for the treatment of Alzheimer's disease. A screening model of AChE inhibitor was used to evaluate the inhibition of a series of phenyl pentenone derivatives. The assay result showed that some compounds displayed higher inhibitory effects. In order to study the relationship between the bioactivities and the structures, 26 compounds with phenyl pentenone scaffold were analyzed. A 3D-QSAR model was constructed using the method of comparative molecular field analysis (CoMFA). The results of cross-validated R(2)cv=0.629, non-cross-validated R(2)=0.972, SE=0.331, and F=72.41 indicate that the 3D-model possesses an ability to predict the activities of new inhibitors, and the CoMFA model would be useful for the future design of new AChE inhibitors.
        
Related information
Citations formats
Liu A, Guang H, Zhu L, Du G, Lee SM, Wang Y (2007) 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors Sci China C Life Sciences50: 726-30
Liu A, Guang H, Zhu L, Du G, Lee SM, Wang Y (2007) Sci China C Life Sciences50: 726-30